(1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c39dfcb4-8df9-46c7-aa37-45b77e50923e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
IUPAC Name	(1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
SMILES (Canonical)	CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O
SMILES (Isomeric)	C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@@](O3)(CC2=C)O
InChI	InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1
InChI Key	DEBDFZGNZTYPMF-JURCDPSOSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
Exact Mass	234.161979940 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	2.20
Atomic LogP (AlogP)	3.18
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7652	76.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5304	53.04%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.8562	85.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.8388	83.88%
CYP3A4 substrate	+	0.5206	52.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.7278	72.78%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	-	0.6351	63.51%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.5998	59.98%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.9009	90.09%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.5295	52.95%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4686	46.86%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.5829	58.29%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.6501	65.01%
Estrogen receptor binding	-	0.5377	53.77%
Androgen receptor binding	+	0.5412	54.12%
Thyroid receptor binding	+	0.5162	51.62%
Glucocorticoid receptor binding	-	0.6194	61.94%
Aromatase binding	-	0.6602	66.02%
PPAR gamma	-	0.7119	71.19%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9734	97.34%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.17%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.34%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.01%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.